N-乙基丙酰胺的飞秒二维红外光谱

doi:10.3866/PKU.WHXB201302213

摘要/Abstract

摘要：

利用飞秒二维红外实验方法, 结合稳态红外光谱实验和计算化学手段, 对β-肽模型分子N-乙基丙酰胺(NEPA)的超快结构动力学进行了研究. 结果表明, 在水溶液中, NEPA具有类α-肽酰胺-I 带的振动特征, 并表现出对分子结构和化学环境的灵敏性. 二维红外光谱动力学结果揭示了一个1 ps 左右的光谱扩散时间, 与酰胺-水之间的氢键结构动力学时间尺度一致.

关键词: N-乙基丙酰胺, 二维红外光谱, 非谐性振动, 分子动力学模拟

Abstract:

Femtosecond two-dimensional infrared (2D IR) spectroscopy, steady-state infrared spectroscopy, and computational methods are used to examine the ultrafast structural dynamics of a β-peptide model compound, N-ethylpropionamide (NEPA). NEPA has amide-I vibrational characteristics similar to that in an α-peptide, which shows sensitivity to molecular structure and chemical environment. The 2D IR spectral dynamics reveal a spectral diffusion time of ~1 ps, which is believed to be consistent with the time scale of the structural dynamics of the amide-water hydrogen bond.

Key words: N-ethypropionamide, Femtosecond two-dimensional infrared spectroscopy, Anharmonic vibration, Molecular dynamics simulation

MSC2000:

O643

石纪培, 赵娟, 杨帆, 王建平. N-乙基丙酰胺的飞秒二维红外光谱[J]. 物理化学学报, 2013, 29(04): 695-700.

SHI Ji-Pei, ZHAO Juan, YANG Fan, WANG Jian-Ping. Femtosecond Two-Dimensional Infrared Spectroscopy of N-Ethypropionamide[J]. Acta Phys. -Chim. Sin., 2013, 29(04): 695-700.

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